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首页> 外文期刊>RSC Advances >Structural, electronic, and optical properties of cubic formamidinium lead iodide perovskite: a first-principles investigation
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Structural, electronic, and optical properties of cubic formamidinium lead iodide perovskite: a first-principles investigation

机译：立方体甲醛铅碘化碘化物钙钛矿的结构，电子和光学性质：一项调查

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Hybrid organic–inorganic perovskites have been one of the most active areas of research into photovoltaic materials. Despite the extremely fast progress in this field, the electronic properties of formamidinium lead iodide perovskite (FAPbI _(3) ) that are key to its photovoltaic performance are relatively poorly understood when compared to those of methylammonium lead iodide (MAPbI _(3) ). In this study, first-principles total energy calculations based on density functional theory were used to investigate the favored orientation of FA. Different theoretical methods, with or without incorporation of spin-orbit coupling (SOC) effects, were used to study the structure, electronic properties, and charge-carrier effective mass. Also the SOC-induced Rashba k -dependent band splitting, density of states and optical properties are presented and discussed. These results are useful for understanding organic–inorganic lead trihalide perovskites and can inform the search for new materials and design rules.
机译：杂交有机无机钙钛矿是光伏材料中最活跃的研究领域之一。尽管该领域的进展极快，但与甲基甲基铅碘化物（MAPBI _（3））相比，甲脒铅碘化碘化物钙钛矿（FAPBI _（3））的电子性质相对较差地理解其光伏性能的关键。 。在这项研究中，使用基于密度泛函理论的总能量计算来研究FA的有利取向。使用或不掺入旋转轨道耦合（SOC）效应的不同理论方法来研究结构，电子性能和电荷载流子有效质量。还提出和讨论了SOC引起的SOC诱导的RASHBA K-依存带分裂，密度和光学性质。这些结果对于了解有机 - 无机铅三际普罗夫斯基士，可通知寻找新材料和设计规则。

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